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Iannuzzi, Marcella ; Wilhelm, Jan ; Stein, Frederick ; Bussy, Augustin ; Elgabarty, Hossam ; Golze, Dorothea ; Hehn, Anna-Sophia ; Graml, Maximilian ; Marek, Stepan ; Gökmen, Beliz Sertcan ; Schran, Christoph ; Forbert, Harald ; Khaliullin, Rustam Z. ; Kozhevnikov, Anton ; Taillefumier, Mathieu ; Meli, Rocco ; Rybkin, Vladimir V. ; Brehm, Martin ; Schade, Robert ; Schütt, Ole ; Pototschnig, Johann V. ; Mirhosseini, Hossein ; Knüpfer, Andreas ; Marx, Dominik ; Krack, Matthias ; Hutter, Jürg ; Kühne, Thomas D.

The CP2K Program Package Made Simple

Article

Iannuzzi, Marcella , Wilhelm, Jan , Stein, Frederick , Bussy, Augustin, Elgabarty, Hossam, Golze, Dorothea , Hehn, Anna-Sophia , Graml, Maximilian , Marek, Stepan , Gökmen, Beliz Sertcan, Schran, Christoph , Forbert, Harald, Khaliullin, Rustam Z. , Kozhevnikov, Anton, Taillefumier, Mathieu, Meli, Rocco , Rybkin, Vladimir V. , Brehm, Martin, Schade, Robert, Schütt, Ole , Pototschnig, Johann V. , Mirhosseini, Hossein, Knüpfer, Andreas, Marx, Dominik , Krack, Matthias , Hutter, Jürg and Kühne, Thomas D. (2026) The CP2K Program Package Made Simple. The Journal of Physical Chemistry B 130 (4), pp. 1237-1310.

DOI to cite this document: 10.5283/epub.78538


Abstract

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s ...

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleThe Journal of Physical Chemistry B
PublisherAmerican Chemical Society (ACS)
Open Access TypeCC-License
Volume130
Number of Issue or Book Chapter4
Page Rangepp. 1237-1310
Date15 January 2026
Date of publication03 Feb 2026 06:43
InstitutionsPhysics > Institute of Theroretical Physics
Regensburg Center for UltrafastNanoscopy (RUN)
Projects
Funded by: Deutsche Forschungsgemeinschaft (DFG) (503985532)
Funded by: Deutsche Forschungsgemeinschaft (DFG) (314695032)
Funded by: Deutsche Forschungsgemeinschaft (DFG) (UNSPECIFIED)
Identification Number
ValueType
10.1021/acs.jpcb.5c05851DOI
41537515PubMed ID
KeywordsCP2K, input structure, molecular dynamics, ab-initio electronic structure
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgPartially
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-785387
Item ID78538

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